(3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide

• ChemBase编号: 850941
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: [C@H]1([C@@H](c2c(nc([nH]2)CC)C)CN(C1)C)C(=O)N(CCCn1nccc1)C
• Canonical SMILES: CCc1nc(c([nH]1)[C@H]1CN(C[C@@H]1C(=O)N(CCCn1cccn1)C)C)C
• InChI: InChI=1S/C19H30N6O/c1-5-17-21-14(2)18(22-17)15-12-23(3)13-16(15)19(26)24(4)9-7-11-25-10-6-8-20-25/h6,8,10,15-16H,5,7,9,11-13H2,1-4H3,(H,21,22)/t15-,16-/m0/s1
• InChIKey: GNWOJDRFXQWPBW-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide
• IUPAC传统名: (3R,4R)-4-(2-ethyl-5-methyl-3H-imidazol-4-yl)-N,1-dimethyl-N-[3-(pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide
• 别名: (3R*,4R*)-4-(2-ethyl-4-methyl-1H-imidazol-5-yl)-N,1-dimethyl-N-[3-(1H-pyrazol-1-yl)propyl]pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.671793
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0005336
• LogD (pH = 7.4): -1.6294838
• Log P: 0.045497008
• 摩尔折射率: 114.2016 cm^3
• 极化性: 39.3387 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.98
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 7